tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate

C22H31N3O5 — CID 108916837

IUPACtert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)N2CCC(NC(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-15-19(26)24-17-11-13-25(14-12-17)20(27)10-7-16-5-8-18(29-4)9-6-16/h5-10,17H,11-15H2,1-4H3,(H,23,28)(H,24,26)/b10-7+
InChIKeySDJDFQZPTQMDSW-JXMROGBWSA-N
MW417.51 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 108916837) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
PubChem CID108916837
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)N2CCC(NC(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-15-19(26)24-17-11-13-25(14-12-17)20(27)10-7-16-5-8-18(29-4)9-6-16/h5-10,17H,11-15H2,1-4H3,(H,23,28)(H,24,26)/b10-7+
InChIKeySDJDFQZPTQMDSW-JXMROGBWSA-N
XLogP2.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carboxylate
CID 108558897
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558894
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919736
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate (CID 108916837) is tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate is COc1ccc(/C=C/C(=O)N2CCC(NC(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SDJDFQZPTQMDSW-JXMROGBWSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-15-19(26)24-17-11-13-25(14-12-17)20(27)10-7-16-5-8-18(29-4)9-6-16/h5-10,17H,11-15H2,1-4H3,(H,23,28)(H,24,26)/b10-7+.
What are the key properties of tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).